USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN :FLIP amide:sc= -0.0478 F(o=-2.8,f=-0.55) USER MOD Set 1.2: A 24 THR OG1 : rot -98:sc= -0.507 USER MOD Set 2.1: A 15 TYR OH : rot -109:sc= 1.24 USER MOD Set 2.2: A 18 LYS NZ :NH3+ -179:sc= -0.739 (180deg=-0.778) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -88:sc= 1.31 USER MOD Single : A 25 MET CE :methyl 141:sc= -0.0183 (180deg=-1.24) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 154:sc= 0.993 USER MOD Single : A 35 ASN : amide:sc= -5.99! C(o=-6!,f=-5.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= 0.73 (180deg=0.14!) USER MOD Single : A 43 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0113) USER MOD Single : A 47 ASN : amide:sc= -2.31 K(o=-2.3,f=-3.2) USER MOD Single : A 50 GLN : amide:sc= -1.95! C(o=-2!,f=-8!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 166:sc= -0.021 (180deg=-0.198) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= -0.0226 (180deg=-0.0226) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -8.871 1.452 -0.891 1.00 0.38 N ATOM 95 CA LEU A 8 -8.001 2.065 -1.908 1.00 0.31 C ATOM 96 C LEU A 8 -7.037 3.101 -1.321 1.00 0.29 C ATOM 97 O LEU A 8 -7.431 4.031 -0.618 1.00 0.42 O ATOM 98 CB LEU A 8 -8.825 2.706 -3.031 1.00 0.33 C ATOM 99 CG LEU A 8 -9.585 1.725 -3.922 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.549 2.471 -4.827 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.618 0.892 -4.754 1.00 0.65 C ATOM 0 HA LEU A 8 -7.402 1.252 -2.318 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.541 3.397 -2.586 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.158 3.298 -3.657 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.155 1.052 -3.281 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -11.083 1.759 -5.456 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.264 3.025 -4.219 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.993 3.165 -5.457 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.180 0.200 -5.381 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -8.021 1.550 -5.385 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.960 0.329 -4.092 1.00 0.65 H new ATOM 112 N VAL A 9 -5.759 2.938 -1.621 1.00 0.16 N ATOM 113 CA VAL A 9 -4.756 3.909 -1.212 1.00 0.14 C ATOM 114 C VAL A 9 -3.941 4.378 -2.397 1.00 0.12 C ATOM 115 O VAL A 9 -3.680 3.621 -3.332 1.00 0.15 O ATOM 116 CB VAL A 9 -3.804 3.371 -0.122 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.473 3.409 1.244 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.343 1.961 -0.455 1.00 0.15 C ATOM 0 H VAL A 9 -5.391 2.144 -2.145 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.309 4.747 -0.787 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.926 4.017 -0.090 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.785 3.026 1.997 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.743 4.436 1.489 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.372 2.792 1.226 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.673 1.603 0.327 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.208 1.302 -0.522 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.816 1.966 -1.409 1.00 0.15 H new ATOM 128 N LEU A 10 -3.559 5.633 -2.355 1.00 0.11 N ATOM 129 CA LEU A 10 -2.783 6.237 -3.417 1.00 0.10 C ATOM 130 C LEU A 10 -1.329 6.386 -2.985 1.00 0.08 C ATOM 131 O LEU A 10 -1.043 6.976 -1.942 1.00 0.10 O ATOM 132 CB LEU A 10 -3.395 7.594 -3.782 1.00 0.12 C ATOM 133 CG LEU A 10 -2.428 8.623 -4.363 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.110 8.300 -5.814 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.993 10.026 -4.233 1.00 0.17 C ATOM 0 H LEU A 10 -3.776 6.265 -1.585 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.804 5.597 -4.299 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.196 7.428 -4.502 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.853 8.017 -2.888 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.500 8.579 -3.794 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.420 9.045 -6.210 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.653 7.313 -5.875 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.030 8.311 -6.399 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.287 10.743 -4.653 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.938 10.089 -4.772 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.159 10.255 -3.180 1.00 0.17 H new ATOM 146 N ALA A 11 -0.422 5.827 -3.773 1.00 0.07 N ATOM 147 CA ALA A 11 1.001 5.930 -3.498 1.00 0.08 C ATOM 148 C ALA A 11 1.495 7.351 -3.760 1.00 0.08 C ATOM 149 O ALA A 11 1.476 7.823 -4.897 1.00 0.10 O ATOM 150 CB ALA A 11 1.767 4.925 -4.348 1.00 0.10 C ATOM 0 H ALA A 11 -0.650 5.295 -4.613 1.00 0.07 H new ATOM 0 HA ALA A 11 1.176 5.701 -2.447 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.833 5.008 -4.137 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.428 3.916 -4.113 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.589 5.131 -5.404 1.00 0.10 H new ATOM 156 N LEU A 12 1.917 8.035 -2.702 1.00 0.11 N ATOM 157 CA LEU A 12 2.401 9.409 -2.821 1.00 0.11 C ATOM 158 C LEU A 12 3.857 9.421 -3.229 1.00 0.11 C ATOM 159 O LEU A 12 4.303 10.269 -4.004 1.00 0.11 O ATOM 160 CB LEU A 12 2.275 10.140 -1.487 1.00 0.15 C ATOM 161 CG LEU A 12 0.895 10.085 -0.835 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.959 10.684 0.561 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.122 10.829 -1.691 1.00 0.15 C ATOM 0 H LEU A 12 1.934 7.663 -1.753 1.00 0.11 H new ATOM 0 HA LEU A 12 1.795 9.909 -3.577 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.003 9.720 -0.792 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.545 11.185 -1.638 1.00 0.15 H new ATOM 0 HG LEU A 12 0.580 9.045 -0.755 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.028 10.642 1.021 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.666 10.118 1.168 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.285 11.722 0.497 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.102 10.782 -1.215 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.182 11.871 -1.794 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.175 10.367 -2.677 1.00 0.15 H new ATOM 174 N TYR A 13 4.597 8.476 -2.688 1.00 0.14 N ATOM 175 CA TYR A 13 6.021 8.391 -2.925 1.00 0.13 C ATOM 176 C TYR A 13 6.336 7.029 -3.513 1.00 0.15 C ATOM 177 O TYR A 13 5.570 6.084 -3.325 1.00 0.21 O ATOM 178 CB TYR A 13 6.806 8.581 -1.617 1.00 0.15 C ATOM 179 CG TYR A 13 6.242 9.631 -0.674 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.859 10.872 -1.160 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.073 9.383 0.686 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.330 11.837 -0.325 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.543 10.341 1.525 1.00 0.25 C ATOM 184 CZ TYR A 13 5.246 11.542 1.084 1.00 0.24 C ATOM 185 OH TYR A 13 4.638 12.518 1.849 1.00 0.28 O ATOM 0 H TYR A 13 4.230 7.749 -2.074 1.00 0.14 H new ATOM 0 HA TYR A 13 6.315 9.181 -3.617 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.844 7.626 -1.092 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.833 8.850 -1.864 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.977 11.088 -2.212 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.362 8.424 1.091 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.989 12.784 -0.716 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.369 10.099 2.563 1.00 0.25 H new ATOM 0 HH TYR A 13 4.623 12.236 2.787 1.00 0.28 H new ATOM 194 N ASP A 14 7.445 6.922 -4.228 1.00 0.15 N ATOM 195 CA ASP A 14 7.876 5.640 -4.737 1.00 0.17 C ATOM 196 C ASP A 14 8.555 4.871 -3.617 1.00 0.15 C ATOM 197 O ASP A 14 9.284 5.449 -2.808 1.00 0.27 O ATOM 198 CB ASP A 14 8.816 5.809 -5.934 1.00 0.24 C ATOM 199 CG ASP A 14 10.139 6.451 -5.573 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.173 7.688 -5.407 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.150 5.724 -5.478 1.00 1.47 O ATOM 0 H ASP A 14 8.056 7.704 -4.465 1.00 0.15 H new ATOM 0 HA ASP A 14 7.008 5.081 -5.087 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.004 4.832 -6.380 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.321 6.416 -6.693 1.00 0.24 H new ATOM 205 N TYR A 15 8.296 3.583 -3.546 1.00 0.10 N ATOM 206 CA TYR A 15 8.796 2.787 -2.443 1.00 0.10 C ATOM 207 C TYR A 15 9.477 1.530 -2.944 1.00 0.11 C ATOM 208 O TYR A 15 8.971 0.848 -3.841 1.00 0.18 O ATOM 209 CB TYR A 15 7.657 2.421 -1.490 1.00 0.10 C ATOM 210 CG TYR A 15 8.131 1.764 -0.211 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.900 2.468 0.705 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.810 0.447 0.079 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.340 1.879 1.869 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.245 -0.153 1.245 1.00 0.17 C ATOM 215 CZ TYR A 15 9.011 0.567 2.137 1.00 0.19 C ATOM 216 OH TYR A 15 9.449 -0.023 3.303 1.00 0.22 O ATOM 0 H TYR A 15 7.746 3.067 -4.233 1.00 0.10 H new ATOM 0 HA TYR A 15 9.532 3.384 -1.904 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.098 3.323 -1.241 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.967 1.749 -2.001 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.158 3.497 0.501 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.210 -0.119 -0.618 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.940 2.442 2.569 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.987 -1.180 1.456 1.00 0.17 H new ATOM 0 HH TYR A 15 10.137 -0.689 3.094 1.00 0.22 H new ATOM 225 N GLN A 16 10.628 1.242 -2.368 1.00 0.17 N ATOM 226 CA GLN A 16 11.359 0.034 -2.679 1.00 0.19 C ATOM 227 C GLN A 16 11.350 -0.892 -1.475 1.00 0.19 C ATOM 228 O GLN A 16 11.909 -0.566 -0.425 1.00 0.24 O ATOM 229 CB GLN A 16 12.795 0.370 -3.095 1.00 0.25 C ATOM 230 CG GLN A 16 13.655 -0.847 -3.416 1.00 0.78 C ATOM 231 CD GLN A 16 13.005 -1.781 -4.415 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.286 -2.775 -3.918 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 13.163 -1.621 -5.621 1.00 0.45 N flip ATOM 0 H GLN A 16 11.079 1.838 -1.674 1.00 0.17 H new ATOM 0 HA GLN A 16 10.876 -0.471 -3.515 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.765 1.020 -3.969 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.270 0.935 -2.293 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.615 -0.513 -3.810 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.860 -1.394 -2.496 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.725 -0.841 -5.963 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.732 -2.268 -6.282 1.00 0.45 H new ATOM 240 N GLU A 17 10.675 -2.024 -1.622 1.00 0.19 N ATOM 241 CA GLU A 17 10.657 -3.046 -0.587 1.00 0.21 C ATOM 242 C GLU A 17 12.084 -3.472 -0.248 1.00 0.29 C ATOM 243 O GLU A 17 12.865 -3.828 -1.133 1.00 0.33 O ATOM 244 CB GLU A 17 9.822 -4.251 -1.046 1.00 0.20 C ATOM 245 CG GLU A 17 10.429 -5.025 -2.206 1.00 0.24 C ATOM 246 CD GLU A 17 9.451 -5.983 -2.856 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.511 -5.507 -3.520 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.609 -7.214 -2.688 1.00 0.48 O ATOM 0 H GLU A 17 10.131 -2.257 -2.452 1.00 0.19 H new ATOM 0 HA GLU A 17 10.197 -2.635 0.312 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.688 -4.928 -0.203 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.831 -3.903 -1.336 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.791 -4.321 -2.955 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.294 -5.584 -1.849 1.00 0.24 H new ATOM 253 N LYS A 18 12.437 -3.391 1.020 1.00 0.35 N ATOM 254 CA LYS A 18 13.757 -3.802 1.457 1.00 0.46 C ATOM 255 C LYS A 18 13.698 -5.202 2.057 1.00 0.44 C ATOM 256 O LYS A 18 14.706 -5.751 2.501 1.00 0.57 O ATOM 257 CB LYS A 18 14.321 -2.787 2.447 1.00 0.58 C ATOM 258 CG LYS A 18 13.561 -2.728 3.745 1.00 1.30 C ATOM 259 CD LYS A 18 13.941 -1.510 4.570 1.00 1.26 C ATOM 260 CE LYS A 18 13.014 -0.327 4.298 1.00 2.20 C ATOM 261 NZ LYS A 18 12.875 -0.026 2.847 1.00 3.04 N ATOM 0 H LYS A 18 11.830 -3.045 1.764 1.00 0.35 H new ATOM 0 HA LYS A 18 14.428 -3.837 0.599 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.362 -3.034 2.656 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.314 -1.799 1.986 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.491 -2.707 3.538 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.757 -3.632 4.321 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.905 -1.763 5.630 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.969 -1.225 4.345 1.00 1.26 H new ATOM 0 HE2 LYS A 18 12.030 -0.538 4.717 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.397 0.555 4.812 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 12.249 0.795 2.721 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 13.810 0.187 2.445 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 12.468 -0.849 2.359 1.00 3.04 H new ATOM 271 N SER A 19 12.504 -5.774 2.042 1.00 0.39 N ATOM 272 CA SER A 19 12.288 -7.131 2.501 1.00 0.40 C ATOM 273 C SER A 19 11.116 -7.736 1.727 1.00 0.36 C ATOM 274 O SER A 19 10.217 -7.007 1.310 1.00 0.29 O ATOM 275 CB SER A 19 12.013 -7.137 4.009 1.00 0.42 C ATOM 276 OG SER A 19 10.825 -6.431 4.319 1.00 0.85 O ATOM 0 H SER A 19 11.659 -5.308 1.711 1.00 0.39 H new ATOM 0 HA SER A 19 13.179 -7.732 2.321 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.930 -8.165 4.361 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.854 -6.686 4.536 1.00 0.42 H new ATOM 0 HG SER A 19 11.033 -5.482 4.450 1.00 0.85 H new ATOM 281 N PRO A 20 11.116 -9.063 1.500 1.00 0.45 N ATOM 282 CA PRO A 20 10.052 -9.749 0.740 1.00 0.48 C ATOM 283 C PRO A 20 8.659 -9.623 1.374 1.00 0.42 C ATOM 284 O PRO A 20 7.662 -10.023 0.776 1.00 0.66 O ATOM 285 CB PRO A 20 10.499 -11.216 0.729 1.00 0.62 C ATOM 286 CG PRO A 20 11.485 -11.336 1.838 1.00 0.63 C ATOM 287 CD PRO A 20 12.168 -10.001 1.926 1.00 0.56 C ATOM 0 HA PRO A 20 9.939 -9.308 -0.250 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.653 -11.886 0.881 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.949 -11.483 -0.227 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.989 -11.584 2.777 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.204 -12.130 1.638 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.512 -9.789 2.938 1.00 0.56 H new ATOM 0 HD3 PRO A 20 13.041 -9.951 1.276 1.00 0.56 H new ATOM 292 N ALA A 21 8.592 -9.074 2.582 1.00 0.28 N ATOM 293 CA ALA A 21 7.313 -8.852 3.247 1.00 0.24 C ATOM 294 C ALA A 21 6.746 -7.484 2.874 1.00 0.20 C ATOM 295 O ALA A 21 5.572 -7.193 3.115 1.00 0.28 O ATOM 296 CB ALA A 21 7.469 -8.973 4.756 1.00 0.27 C ATOM 0 H ALA A 21 9.406 -8.775 3.119 1.00 0.28 H new ATOM 0 HA ALA A 21 6.613 -9.617 2.911 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.505 -8.804 5.236 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.829 -9.971 5.006 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.185 -8.230 5.109 1.00 0.27 H new ATOM 302 N GLU A 22 7.594 -6.655 2.283 1.00 0.13 N ATOM 303 CA GLU A 22 7.204 -5.324 1.843 1.00 0.13 C ATOM 304 C GLU A 22 6.722 -5.359 0.397 1.00 0.16 C ATOM 305 O GLU A 22 6.670 -6.424 -0.222 1.00 0.26 O ATOM 306 CB GLU A 22 8.387 -4.366 1.968 1.00 0.15 C ATOM 307 CG GLU A 22 8.718 -3.977 3.388 1.00 0.19 C ATOM 308 CD GLU A 22 10.095 -3.365 3.508 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.410 -2.417 2.752 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.874 -3.839 4.353 1.00 0.47 O ATOM 0 H GLU A 22 8.570 -6.886 2.095 1.00 0.13 H new ATOM 0 HA GLU A 22 6.388 -4.975 2.477 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.264 -4.828 1.515 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.172 -3.463 1.396 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.974 -3.267 3.751 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.657 -4.858 4.027 1.00 0.19 H new ATOM 315 N VAL A 23 6.369 -4.198 -0.136 1.00 0.15 N ATOM 316 CA VAL A 23 5.931 -4.099 -1.522 1.00 0.20 C ATOM 317 C VAL A 23 6.567 -2.901 -2.226 1.00 0.16 C ATOM 318 O VAL A 23 6.603 -1.795 -1.689 1.00 0.19 O ATOM 319 CB VAL A 23 4.382 -4.002 -1.636 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.960 -3.432 -2.974 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.725 -5.356 -1.423 1.00 0.96 C ATOM 0 H VAL A 23 6.377 -3.312 0.369 1.00 0.15 H new ATOM 0 HA VAL A 23 6.259 -5.015 -2.013 1.00 0.20 H new ATOM 0 HB VAL A 23 4.048 -3.325 -0.850 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.872 -3.378 -3.020 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.378 -2.432 -3.092 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.325 -4.075 -3.775 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.643 -5.253 -1.509 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.084 -6.057 -2.176 1.00 0.96 H new ATOM 0 HG23 VAL A 23 3.976 -5.730 -0.430 1.00 0.96 H new ATOM 331 N THR A 24 7.085 -3.149 -3.422 1.00 0.17 N ATOM 332 CA THR A 24 7.592 -2.093 -4.282 1.00 0.16 C ATOM 333 C THR A 24 6.433 -1.425 -5.011 1.00 0.13 C ATOM 334 O THR A 24 5.587 -2.107 -5.593 1.00 0.16 O ATOM 335 CB THR A 24 8.584 -2.653 -5.320 1.00 0.23 C ATOM 336 OG1 THR A 24 9.604 -3.403 -4.659 1.00 0.29 O ATOM 337 CG2 THR A 24 9.225 -1.541 -6.138 1.00 0.24 C ATOM 0 H THR A 24 7.164 -4.085 -3.820 1.00 0.17 H new ATOM 0 HA THR A 24 8.112 -1.366 -3.657 1.00 0.16 H new ATOM 0 HB THR A 24 8.026 -3.298 -5.999 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.401 -2.844 -4.547 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.918 -1.973 -6.859 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.450 -0.986 -6.667 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.766 -0.866 -5.474 1.00 0.24 H new ATOM 345 N MET A 25 6.393 -0.104 -4.978 1.00 0.12 N ATOM 346 CA MET A 25 5.306 0.642 -5.595 1.00 0.12 C ATOM 347 C MET A 25 5.826 1.958 -6.160 1.00 0.11 C ATOM 348 O MET A 25 6.808 2.510 -5.660 1.00 0.15 O ATOM 349 CB MET A 25 4.199 0.920 -4.570 1.00 0.12 C ATOM 350 CG MET A 25 4.618 1.902 -3.481 1.00 0.10 C ATOM 351 SD MET A 25 3.360 2.145 -2.218 1.00 0.14 S ATOM 352 CE MET A 25 4.161 3.376 -1.195 1.00 0.15 C ATOM 0 H MET A 25 7.102 0.477 -4.530 1.00 0.12 H new ATOM 0 HA MET A 25 4.894 0.043 -6.407 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.325 1.314 -5.088 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.898 -0.020 -4.106 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.532 1.542 -3.009 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.853 2.863 -3.939 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.424 4.104 -0.857 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.615 2.891 -0.331 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.933 3.883 -1.773 1.00 0.15 H new ATOM 360 N LYS A 26 5.177 2.444 -7.205 1.00 0.14 N ATOM 361 CA LYS A 26 5.500 3.747 -7.760 1.00 0.18 C ATOM 362 C LYS A 26 4.369 4.719 -7.490 1.00 0.15 C ATOM 363 O LYS A 26 3.193 4.368 -7.609 1.00 0.17 O ATOM 364 CB LYS A 26 5.776 3.658 -9.265 1.00 0.29 C ATOM 365 CG LYS A 26 7.126 3.049 -9.613 1.00 1.03 C ATOM 366 CD LYS A 26 8.280 3.997 -9.303 1.00 0.91 C ATOM 367 CE LYS A 26 9.619 3.377 -9.671 1.00 1.19 C ATOM 368 NZ LYS A 26 10.757 4.301 -9.425 1.00 1.82 N ATOM 0 H LYS A 26 4.422 1.955 -7.686 1.00 0.14 H new ATOM 0 HA LYS A 26 6.407 4.108 -7.275 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.990 3.065 -9.733 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.719 4.658 -9.694 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.259 2.122 -9.056 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.144 2.790 -10.672 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.145 4.929 -9.852 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.272 4.248 -8.242 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.765 2.464 -9.094 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.607 3.091 -10.723 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.647 3.834 -9.691 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 10.634 5.162 -9.995 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 10.787 4.554 -8.417 1.00 1.82 H new ATOM 378 N LYS A 27 4.730 5.925 -7.091 1.00 0.16 N ATOM 379 CA LYS A 27 3.749 6.956 -6.802 1.00 0.14 C ATOM 380 C LYS A 27 2.860 7.229 -8.011 1.00 0.13 C ATOM 381 O LYS A 27 3.297 7.146 -9.161 1.00 0.15 O ATOM 382 CB LYS A 27 4.422 8.250 -6.332 1.00 0.17 C ATOM 383 CG LYS A 27 4.959 9.141 -7.438 1.00 0.20 C ATOM 384 CD LYS A 27 6.325 8.690 -7.937 1.00 0.36 C ATOM 385 CE LYS A 27 6.904 9.670 -8.941 1.00 0.94 C ATOM 386 NZ LYS A 27 8.364 9.461 -9.131 1.00 1.04 N ATOM 0 H LYS A 27 5.699 6.216 -6.959 1.00 0.16 H new ATOM 0 HA LYS A 27 3.120 6.585 -5.992 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.703 8.821 -5.745 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.244 7.991 -5.665 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.255 9.146 -8.270 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.029 10.166 -7.073 1.00 0.20 H new ATOM 0 HD2 LYS A 27 7.006 8.588 -7.092 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.238 7.706 -8.397 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.392 9.557 -9.897 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.723 10.690 -8.601 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.726 10.148 -9.823 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.855 9.593 -8.224 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.534 8.496 -9.479 1.00 1.04 H new ATOM 396 N GLY A 28 1.612 7.549 -7.733 1.00 0.13 N ATOM 397 CA GLY A 28 0.643 7.754 -8.788 1.00 0.15 C ATOM 398 C GLY A 28 -0.251 6.547 -8.982 1.00 0.14 C ATOM 399 O GLY A 28 -1.381 6.673 -9.457 1.00 0.21 O ATOM 0 H GLY A 28 1.247 7.672 -6.789 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.030 8.624 -8.553 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.163 7.973 -9.720 1.00 0.15 H new ATOM 403 N ASP A 29 0.247 5.374 -8.610 1.00 0.13 N ATOM 404 CA ASP A 29 -0.529 4.146 -8.728 1.00 0.14 C ATOM 405 C ASP A 29 -1.566 4.043 -7.618 1.00 0.13 C ATOM 406 O ASP A 29 -1.359 4.532 -6.504 1.00 0.20 O ATOM 407 CB ASP A 29 0.378 2.910 -8.702 1.00 0.18 C ATOM 408 CG ASP A 29 1.001 2.595 -10.049 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.382 1.834 -10.827 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.112 3.083 -10.332 1.00 0.87 O ATOM 0 H ASP A 29 1.183 5.247 -8.225 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.043 4.182 -9.688 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.171 3.065 -7.970 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.201 2.050 -8.367 1.00 0.18 H new ATOM 414 N ILE A 30 -2.687 3.410 -7.938 1.00 0.11 N ATOM 415 CA ILE A 30 -3.764 3.198 -6.979 1.00 0.11 C ATOM 416 C ILE A 30 -3.718 1.764 -6.471 1.00 0.11 C ATOM 417 O ILE A 30 -3.949 0.826 -7.237 1.00 0.18 O ATOM 418 CB ILE A 30 -5.149 3.460 -7.616 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.201 4.859 -8.241 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.266 3.283 -6.592 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.912 5.982 -7.267 1.00 0.30 C ATOM 0 H ILE A 30 -2.875 3.030 -8.866 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.623 3.899 -6.156 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.300 2.726 -8.407 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.481 4.907 -9.058 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.188 5.015 -8.676 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.228 3.473 -7.067 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.247 2.264 -6.206 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.121 3.985 -5.771 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.968 6.938 -7.787 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.646 5.963 -6.462 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.913 5.854 -6.850 1.00 0.30 H new ATOM 432 N LEU A 31 -3.415 1.582 -5.193 1.00 0.11 N ATOM 433 CA LEU A 31 -3.236 0.242 -4.653 1.00 0.11 C ATOM 434 C LEU A 31 -4.470 -0.187 -3.874 1.00 0.12 C ATOM 435 O LEU A 31 -5.248 0.647 -3.404 1.00 0.15 O ATOM 436 CB LEU A 31 -2.018 0.148 -3.723 1.00 0.12 C ATOM 437 CG LEU A 31 -0.871 1.140 -3.960 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.316 0.759 -3.101 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.442 1.185 -5.416 1.00 0.14 C ATOM 0 H LEU A 31 -3.289 2.336 -4.518 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.075 -0.417 -5.506 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.366 0.274 -2.698 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.612 -0.861 -3.800 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.235 2.131 -3.690 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.129 1.465 -3.271 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.028 0.784 -2.050 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.647 -0.246 -3.363 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.372 1.901 -5.534 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.103 0.196 -5.726 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.286 1.490 -6.035 1.00 0.14 H new ATOM 450 N THR A 32 -4.631 -1.490 -3.729 1.00 0.14 N ATOM 451 CA THR A 32 -5.705 -2.041 -2.926 1.00 0.17 C ATOM 452 C THR A 32 -5.293 -2.058 -1.461 1.00 0.14 C ATOM 453 O THR A 32 -4.198 -2.505 -1.131 1.00 0.16 O ATOM 454 CB THR A 32 -6.050 -3.479 -3.363 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.349 -3.520 -4.763 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.226 -4.026 -2.568 1.00 0.28 C ATOM 0 H THR A 32 -4.027 -2.189 -4.160 1.00 0.14 H new ATOM 0 HA THR A 32 -6.584 -1.412 -3.066 1.00 0.17 H new ATOM 0 HB THR A 32 -5.179 -4.104 -3.166 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.160 -4.416 -5.112 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.447 -5.041 -2.897 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.975 -4.035 -1.507 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.099 -3.394 -2.729 1.00 0.28 H new ATOM 464 N LEU A 33 -6.152 -1.559 -0.589 1.00 0.14 N ATOM 465 CA LEU A 33 -5.863 -1.586 0.830 1.00 0.15 C ATOM 466 C LEU A 33 -6.354 -2.891 1.442 1.00 0.16 C ATOM 467 O LEU A 33 -7.518 -3.260 1.288 1.00 0.30 O ATOM 468 CB LEU A 33 -6.496 -0.403 1.561 1.00 0.21 C ATOM 469 CG LEU A 33 -5.534 0.410 2.429 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.299 1.262 3.421 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.545 -0.488 3.151 1.00 0.21 C ATOM 0 H LEU A 33 -7.046 -1.135 -0.837 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.782 -1.512 0.945 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -6.946 0.262 0.824 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.304 -0.775 2.191 1.00 0.21 H new ATOM 0 HG LEU A 33 -4.968 1.067 1.769 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.596 1.832 4.029 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.953 1.948 2.883 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.898 0.620 4.066 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.876 0.122 3.759 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.086 -1.183 3.793 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.962 -1.048 2.420 1.00 0.21 H new ATOM 482 N LEU A 34 -5.450 -3.576 2.116 1.00 0.10 N ATOM 483 CA LEU A 34 -5.745 -4.854 2.749 1.00 0.11 C ATOM 484 C LEU A 34 -5.832 -4.704 4.265 1.00 0.13 C ATOM 485 O LEU A 34 -6.622 -5.377 4.925 1.00 0.23 O ATOM 486 CB LEU A 34 -4.649 -5.858 2.384 1.00 0.12 C ATOM 487 CG LEU A 34 -4.587 -6.252 0.905 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.349 -7.086 0.630 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.837 -7.014 0.499 1.00 0.17 C ATOM 0 H LEU A 34 -4.487 -3.264 2.242 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.710 -5.212 2.390 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.685 -5.439 2.672 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.794 -6.761 2.978 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.532 -5.340 0.311 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.320 -7.358 -0.425 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.459 -6.509 0.881 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.378 -7.991 1.237 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.772 -7.284 -0.555 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.923 -7.919 1.101 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.714 -6.387 0.659 1.00 0.17 H new ATOM 500 N ASN A 35 -5.019 -3.809 4.811 1.00 0.10 N ATOM 501 CA ASN A 35 -4.970 -3.594 6.253 1.00 0.13 C ATOM 502 C ASN A 35 -4.661 -2.144 6.570 1.00 0.15 C ATOM 503 O ASN A 35 -3.715 -1.574 6.026 1.00 0.16 O ATOM 504 CB ASN A 35 -3.914 -4.510 6.896 1.00 0.15 C ATOM 505 CG ASN A 35 -3.194 -3.872 8.078 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.618 -4.004 9.221 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.118 -3.145 7.807 1.00 0.18 N ATOM 0 H ASN A 35 -4.382 -3.218 4.276 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.949 -3.838 6.666 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.396 -5.430 7.228 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.179 -4.790 6.141 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.617 -2.675 8.561 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.792 -3.056 6.845 1.00 0.18 H new ATOM 513 N SER A 36 -5.465 -1.557 7.444 1.00 0.20 N ATOM 514 CA SER A 36 -5.204 -0.222 7.950 1.00 0.24 C ATOM 515 C SER A 36 -5.345 -0.188 9.470 1.00 0.31 C ATOM 516 O SER A 36 -5.282 0.874 10.089 1.00 0.41 O ATOM 517 CB SER A 36 -6.155 0.786 7.296 1.00 0.29 C ATOM 518 OG SER A 36 -7.502 0.342 7.363 1.00 0.74 O ATOM 0 H SER A 36 -6.309 -1.990 7.819 1.00 0.20 H new ATOM 0 HA SER A 36 -4.180 0.053 7.698 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.063 1.752 7.793 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.870 0.935 6.254 1.00 0.29 H new ATOM 0 HG SER A 36 -8.086 1.005 6.940 1.00 0.74 H new ATOM 523 N THR A 37 -5.518 -1.363 10.074 1.00 0.30 N ATOM 524 CA THR A 37 -5.690 -1.456 11.517 1.00 0.38 C ATOM 525 C THR A 37 -4.345 -1.307 12.228 1.00 0.38 C ATOM 526 O THR A 37 -4.279 -0.888 13.387 1.00 0.49 O ATOM 527 CB THR A 37 -6.382 -2.782 11.927 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.644 -2.796 13.337 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.539 -3.997 11.563 1.00 0.41 C ATOM 0 H THR A 37 -5.542 -2.258 9.586 1.00 0.30 H new ATOM 0 HA THR A 37 -6.341 -0.638 11.825 1.00 0.38 H new ATOM 0 HB THR A 37 -7.321 -2.837 11.376 1.00 0.43 H new ATOM 0 HG1 THR A 37 -7.082 -3.638 13.580 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.059 -4.905 11.867 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.375 -4.016 10.486 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.579 -3.940 12.075 1.00 0.41 H new ATOM 537 N ASN A 38 -3.270 -1.638 11.526 1.00 0.35 N ATOM 538 CA ASN A 38 -1.929 -1.444 12.052 1.00 0.36 C ATOM 539 C ASN A 38 -1.539 0.018 11.876 1.00 0.41 C ATOM 540 O ASN A 38 -1.811 0.610 10.836 1.00 0.61 O ATOM 541 CB ASN A 38 -0.930 -2.362 11.335 1.00 0.33 C ATOM 542 CG ASN A 38 0.418 -2.413 12.026 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.526 -2.150 13.224 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.453 -2.774 11.285 1.00 0.35 N ATOM 0 H ASN A 38 -3.302 -2.042 10.590 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.912 -1.700 13.111 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.343 -3.369 11.279 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.795 -2.016 10.310 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.381 -2.842 11.703 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.323 -2.984 10.295 1.00 0.35 H new ATOM 550 N LYS A 39 -0.924 0.605 12.890 1.00 0.39 N ATOM 551 CA LYS A 39 -0.646 2.037 12.867 1.00 0.49 C ATOM 552 C LYS A 39 0.621 2.355 12.071 1.00 0.43 C ATOM 553 O LYS A 39 0.858 3.508 11.711 1.00 0.51 O ATOM 554 CB LYS A 39 -0.511 2.582 14.298 1.00 0.64 C ATOM 555 CG LYS A 39 0.873 2.386 14.903 1.00 0.69 C ATOM 556 CD LYS A 39 1.003 3.055 16.261 1.00 0.97 C ATOM 557 CE LYS A 39 2.465 3.270 16.635 1.00 1.29 C ATOM 558 NZ LYS A 39 3.252 2.009 16.591 1.00 1.87 N ATOM 0 H LYS A 39 -0.610 0.121 13.731 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.487 2.523 12.373 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.749 3.646 14.295 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.248 2.092 14.934 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.077 1.320 15.004 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.625 2.792 14.226 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.484 4.013 16.248 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.518 2.440 17.019 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.909 3.996 15.954 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.522 3.696 17.637 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.264 2.228 16.685 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.958 1.389 17.372 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.085 1.527 15.685 1.00 1.87 H new ATOM 568 N ASP A 40 1.424 1.336 11.794 1.00 0.36 N ATOM 569 CA ASP A 40 2.724 1.544 11.167 1.00 0.39 C ATOM 570 C ASP A 40 2.760 0.940 9.774 1.00 0.31 C ATOM 571 O ASP A 40 2.816 1.653 8.772 1.00 0.36 O ATOM 572 CB ASP A 40 3.838 0.916 12.015 1.00 0.48 C ATOM 573 CG ASP A 40 3.821 1.391 13.451 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.193 2.552 13.704 1.00 1.37 O ATOM 575 OD2 ASP A 40 3.427 0.601 14.337 1.00 1.92 O ATOM 0 H ASP A 40 1.200 0.361 11.992 1.00 0.36 H new ATOM 0 HA ASP A 40 2.885 2.620 11.093 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.736 -0.169 11.995 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.804 1.153 11.570 1.00 0.48 H new ATOM 579 N TRP A 41 2.724 -0.379 9.720 1.00 0.25 N ATOM 580 CA TRP A 41 2.808 -1.090 8.461 1.00 0.20 C ATOM 581 C TRP A 41 1.427 -1.458 7.956 1.00 0.18 C ATOM 582 O TRP A 41 0.712 -2.248 8.579 1.00 0.25 O ATOM 583 CB TRP A 41 3.662 -2.346 8.610 1.00 0.23 C ATOM 584 CG TRP A 41 5.118 -2.054 8.792 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.794 -1.944 9.972 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.079 -1.829 7.754 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.116 -1.668 9.730 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.316 -1.594 8.377 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.013 -1.807 6.357 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.476 -1.338 7.655 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.166 -1.554 5.640 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.383 -1.323 6.291 1.00 0.19 C ATOM 0 H TRP A 41 2.637 -0.981 10.539 1.00 0.25 H new ATOM 0 HA TRP A 41 3.279 -0.429 7.733 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.304 -2.921 9.464 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.532 -2.972 7.727 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.354 -2.057 10.952 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.834 -1.539 10.443 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.077 -1.985 5.848 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.417 -1.157 8.154 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.128 -1.534 4.561 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.268 -1.129 5.703 1.00 0.19 H new ATOM 602 N TRP A 42 1.055 -0.877 6.836 1.00 0.11 N ATOM 603 CA TRP A 42 -0.198 -1.204 6.190 1.00 0.10 C ATOM 604 C TRP A 42 0.029 -2.294 5.164 1.00 0.09 C ATOM 605 O TRP A 42 1.152 -2.504 4.716 1.00 0.13 O ATOM 606 CB TRP A 42 -0.803 0.024 5.522 1.00 0.12 C ATOM 607 CG TRP A 42 -1.447 0.970 6.487 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.404 0.919 7.848 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.233 2.109 6.153 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.113 1.968 8.381 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.630 2.718 7.358 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.630 2.673 4.949 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.411 3.869 7.387 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.406 3.818 4.971 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.787 4.407 6.187 1.00 0.30 C ATOM 0 H TRP A 42 1.607 -0.170 6.351 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.898 -1.557 6.948 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.023 0.552 4.974 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.544 -0.298 4.791 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.888 0.164 8.423 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.235 2.157 9.376 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.338 2.226 4.010 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.709 4.321 8.322 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.723 4.265 4.040 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.389 5.303 6.175 1.00 0.30 H new ATOM 625 N LYS A 43 -1.029 -2.981 4.788 1.00 0.08 N ATOM 626 CA LYS A 43 -0.908 -4.064 3.832 1.00 0.09 C ATOM 627 C LYS A 43 -1.626 -3.657 2.569 1.00 0.08 C ATOM 628 O LYS A 43 -2.784 -3.249 2.621 1.00 0.08 O ATOM 629 CB LYS A 43 -1.497 -5.363 4.386 1.00 0.11 C ATOM 630 CG LYS A 43 -0.870 -6.619 3.794 1.00 0.16 C ATOM 631 CD LYS A 43 -1.523 -7.873 4.363 1.00 0.20 C ATOM 632 CE LYS A 43 -0.899 -9.154 3.819 1.00 0.25 C ATOM 633 NZ LYS A 43 0.485 -9.367 4.328 1.00 1.07 N ATOM 0 H LYS A 43 -1.976 -2.812 5.126 1.00 0.08 H new ATOM 0 HA LYS A 43 0.146 -4.251 3.626 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.368 -5.378 5.468 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.570 -5.377 4.193 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -0.978 -6.608 2.709 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.199 -6.632 4.007 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.436 -7.863 5.449 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.587 -7.863 4.128 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.521 -10.005 4.096 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -0.881 -9.113 2.730 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.837 -10.289 4.001 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 1.106 -8.613 3.971 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.479 -9.348 5.368 1.00 1.07 H new ATOM 643 N VAL A 44 -0.940 -3.732 1.451 1.00 0.11 N ATOM 644 CA VAL A 44 -1.503 -3.288 0.194 1.00 0.12 C ATOM 645 C VAL A 44 -1.333 -4.334 -0.893 1.00 0.13 C ATOM 646 O VAL A 44 -0.566 -5.291 -0.748 1.00 0.20 O ATOM 647 CB VAL A 44 -0.874 -1.958 -0.276 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.219 -0.831 0.688 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.635 -2.100 -0.423 1.00 0.13 C ATOM 0 H VAL A 44 0.010 -4.097 1.385 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.567 -3.130 0.372 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.289 -1.709 -1.253 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -0.767 0.097 0.339 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.301 -0.712 0.736 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -0.836 -1.071 1.680 1.00 0.16 H new ATOM 0 HG21 VAL A 44 1.059 -1.152 -0.755 1.00 0.13 H new ATOM 0 HG22 VAL A 44 1.070 -2.375 0.538 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.858 -2.874 -1.157 1.00 0.13 H new ATOM 659 N GLU A 45 -2.073 -4.140 -1.966 1.00 0.16 N ATOM 660 CA GLU A 45 -2.014 -5.006 -3.127 1.00 0.17 C ATOM 661 C GLU A 45 -1.682 -4.183 -4.359 1.00 0.17 C ATOM 662 O GLU A 45 -2.442 -3.286 -4.742 1.00 0.18 O ATOM 663 CB GLU A 45 -3.347 -5.721 -3.321 1.00 0.24 C ATOM 664 CG GLU A 45 -3.436 -6.493 -4.623 1.00 0.36 C ATOM 665 CD GLU A 45 -4.839 -6.978 -4.915 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.656 -6.173 -5.405 1.00 0.77 O ATOM 667 OE2 GLU A 45 -5.136 -8.168 -4.655 1.00 0.63 O ATOM 0 H GLU A 45 -2.737 -3.371 -2.058 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.237 -5.755 -2.973 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.506 -6.407 -2.489 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -4.152 -4.987 -3.287 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -3.097 -5.858 -5.442 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.761 -7.348 -4.582 1.00 0.36 H new ATOM 672 N VAL A 46 -0.551 -4.479 -4.972 1.00 0.20 N ATOM 673 CA VAL A 46 -0.102 -3.733 -6.133 1.00 0.23 C ATOM 674 C VAL A 46 0.178 -4.700 -7.271 1.00 0.32 C ATOM 675 O VAL A 46 0.978 -5.615 -7.111 1.00 0.39 O ATOM 676 CB VAL A 46 1.164 -2.908 -5.838 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.265 -1.725 -6.784 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.188 -2.436 -4.396 1.00 0.25 C ATOM 0 H VAL A 46 0.074 -5.232 -4.685 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.893 -3.036 -6.408 1.00 0.23 H new ATOM 0 HB VAL A 46 2.027 -3.555 -5.996 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.166 -1.155 -6.559 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.310 -2.084 -7.812 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.391 -1.085 -6.661 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.094 -1.856 -4.218 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.315 -1.813 -4.202 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.173 -3.299 -3.730 1.00 0.25 H new ATOM 688 N ASN A 47 -0.503 -4.480 -8.396 1.00 0.46 N ATOM 689 CA ASN A 47 -0.478 -5.356 -9.577 1.00 0.62 C ATOM 690 C ASN A 47 -0.899 -6.798 -9.249 1.00 0.56 C ATOM 691 O ASN A 47 -1.967 -7.238 -9.674 1.00 0.64 O ATOM 692 CB ASN A 47 0.862 -5.298 -10.371 1.00 0.79 C ATOM 693 CG ASN A 47 2.085 -5.923 -9.699 1.00 0.78 C ATOM 694 OD1 ASN A 47 2.302 -7.135 -9.777 1.00 1.07 O ATOM 695 ND2 ASN A 47 2.925 -5.097 -9.089 1.00 0.84 N ATOM 0 H ASN A 47 -1.105 -3.666 -8.518 1.00 0.46 H new ATOM 0 HA ASN A 47 -1.234 -4.951 -10.250 1.00 0.62 H new ATOM 0 HB2 ASN A 47 0.711 -5.793 -11.330 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.087 -4.253 -10.583 1.00 0.79 H new ATOM 0 HD21 ASN A 47 3.780 -5.459 -8.667 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.716 -4.100 -9.042 1.00 0.84 H new ATOM 701 N ASP A 48 -0.087 -7.518 -8.491 1.00 0.53 N ATOM 702 CA ASP A 48 -0.391 -8.891 -8.106 1.00 0.55 C ATOM 703 C ASP A 48 0.440 -9.273 -6.883 1.00 0.54 C ATOM 704 O ASP A 48 0.469 -10.425 -6.453 1.00 0.72 O ATOM 705 CB ASP A 48 -0.103 -9.841 -9.279 1.00 0.68 C ATOM 706 CG ASP A 48 -0.502 -11.280 -9.004 1.00 1.24 C ATOM 707 OD1 ASP A 48 -1.716 -11.557 -8.886 1.00 2.13 O ATOM 708 OD2 ASP A 48 0.392 -12.142 -8.885 1.00 1.63 O ATOM 0 H ASP A 48 0.799 -7.170 -8.125 1.00 0.53 H new ATOM 0 HA ASP A 48 -1.448 -8.973 -7.851 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -0.635 -9.487 -10.162 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.961 -9.805 -9.512 1.00 0.68 H new ATOM 712 N ARG A 49 1.103 -8.280 -6.306 1.00 0.43 N ATOM 713 CA ARG A 49 2.017 -8.509 -5.202 1.00 0.48 C ATOM 714 C ARG A 49 1.480 -7.860 -3.932 1.00 0.34 C ATOM 715 O ARG A 49 1.345 -6.636 -3.858 1.00 0.31 O ATOM 716 CB ARG A 49 3.401 -7.955 -5.558 1.00 0.65 C ATOM 717 CG ARG A 49 4.494 -8.290 -4.553 1.00 1.12 C ATOM 718 CD ARG A 49 5.889 -8.151 -5.159 1.00 1.33 C ATOM 719 NE ARG A 49 6.238 -6.760 -5.485 1.00 1.21 N ATOM 720 CZ ARG A 49 6.306 -6.286 -6.729 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.019 -7.071 -7.760 1.00 1.54 N ATOM 722 NH2 ARG A 49 6.654 -5.021 -6.939 1.00 1.51 N ATOM 0 H ARG A 49 1.022 -7.303 -6.588 1.00 0.43 H new ATOM 0 HA ARG A 49 2.107 -9.580 -5.021 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.693 -8.341 -6.535 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.331 -6.871 -5.652 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.407 -7.631 -3.689 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.355 -9.309 -4.192 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.624 -8.550 -4.460 1.00 1.33 H new ATOM 0 HD3 ARG A 49 5.948 -8.756 -6.064 1.00 1.33 H new ATOM 0 HE ARG A 49 6.439 -6.122 -4.715 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.745 -8.041 -7.602 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.072 -6.704 -8.710 1.00 1.54 H new ATOM 0 HH21 ARG A 49 6.869 -4.413 -6.149 1.00 1.51 H new ATOM 0 HH22 ARG A 49 6.706 -4.658 -7.891 1.00 1.51 H new ATOM 733 N GLN A 50 1.156 -8.693 -2.951 1.00 0.32 N ATOM 734 CA GLN A 50 0.588 -8.222 -1.694 1.00 0.28 C ATOM 735 C GLN A 50 1.683 -8.154 -0.636 1.00 0.29 C ATOM 736 O GLN A 50 2.558 -9.021 -0.590 1.00 0.61 O ATOM 737 CB GLN A 50 -0.526 -9.165 -1.211 1.00 0.45 C ATOM 738 CG GLN A 50 -1.090 -10.089 -2.286 1.00 0.79 C ATOM 739 CD GLN A 50 -1.993 -9.393 -3.280 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.533 -8.859 -4.285 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.290 -9.441 -3.029 1.00 1.90 N ATOM 0 H GLN A 50 1.278 -9.704 -3.003 1.00 0.32 H new ATOM 0 HA GLN A 50 0.162 -7.232 -1.856 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.139 -9.774 -0.394 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.340 -8.565 -0.803 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -0.263 -10.552 -2.824 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.647 -10.893 -1.805 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.629 -9.895 -2.181 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -3.952 -9.024 -3.683 1.00 1.90 H new ATOM 748 N GLY A 51 1.636 -7.135 0.207 1.00 0.16 N ATOM 749 CA GLY A 51 2.641 -6.997 1.244 1.00 0.14 C ATOM 750 C GLY A 51 2.459 -5.734 2.060 1.00 0.13 C ATOM 751 O GLY A 51 1.417 -5.083 1.974 1.00 0.18 O ATOM 0 H GLY A 51 0.925 -6.404 0.194 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.598 -7.863 1.905 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.631 -6.992 0.788 1.00 0.14 H new ATOM 755 N PHE A 52 3.467 -5.383 2.846 1.00 0.09 N ATOM 756 CA PHE A 52 3.384 -4.226 3.721 1.00 0.09 C ATOM 757 C PHE A 52 4.082 -3.006 3.129 1.00 0.10 C ATOM 758 O PHE A 52 5.076 -3.122 2.403 1.00 0.13 O ATOM 759 CB PHE A 52 3.990 -4.533 5.093 1.00 0.11 C ATOM 760 CG PHE A 52 3.144 -5.419 5.968 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.937 -4.964 6.478 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.566 -6.696 6.302 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.169 -5.763 7.302 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.797 -7.501 7.124 1.00 0.34 C ATOM 765 CZ PHE A 52 1.600 -7.032 7.624 1.00 0.30 C ATOM 0 H PHE A 52 4.353 -5.885 2.894 1.00 0.09 H new ATOM 0 HA PHE A 52 2.324 -3.997 3.831 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.961 -5.007 4.949 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.169 -3.593 5.615 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.593 -3.971 6.227 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.504 -7.067 5.917 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.232 -5.394 7.693 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.134 -8.496 7.374 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.001 -7.659 8.268 1.00 0.30 H new ATOM 774 N VAL A 53 3.532 -1.843 3.447 1.00 0.09 N ATOM 775 CA VAL A 53 4.130 -0.555 3.107 1.00 0.10 C ATOM 776 C VAL A 53 3.986 0.401 4.290 1.00 0.09 C ATOM 777 O VAL A 53 3.143 0.184 5.166 1.00 0.12 O ATOM 778 CB VAL A 53 3.466 0.094 1.867 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.715 -0.736 0.617 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.972 0.297 2.097 1.00 0.13 C ATOM 0 H VAL A 53 2.650 -1.764 3.953 1.00 0.09 H new ATOM 0 HA VAL A 53 5.179 -0.738 2.874 1.00 0.10 H new ATOM 0 HB VAL A 53 3.922 1.072 1.715 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.238 -0.258 -0.238 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.788 -0.812 0.439 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.298 -1.734 0.754 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.527 0.754 1.213 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.499 -0.667 2.285 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.822 0.949 2.957 1.00 0.13 H new ATOM 790 N PRO A 54 4.817 1.452 4.352 1.00 0.11 N ATOM 791 CA PRO A 54 4.690 2.492 5.376 1.00 0.11 C ATOM 792 C PRO A 54 3.409 3.308 5.199 1.00 0.12 C ATOM 793 O PRO A 54 3.121 3.809 4.107 1.00 0.12 O ATOM 794 CB PRO A 54 5.924 3.371 5.161 1.00 0.12 C ATOM 795 CG PRO A 54 6.341 3.116 3.753 1.00 0.28 C ATOM 796 CD PRO A 54 5.953 1.695 3.450 1.00 0.18 C ATOM 0 HA PRO A 54 4.632 2.073 6.381 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.690 4.424 5.319 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.719 3.113 5.861 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.848 3.808 3.070 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.415 3.260 3.633 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.670 1.570 2.405 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.774 1.004 3.643 1.00 0.18 H new ATOM 801 N ALA A 55 2.650 3.442 6.278 1.00 0.13 N ATOM 802 CA ALA A 55 1.365 4.133 6.250 1.00 0.16 C ATOM 803 C ALA A 55 1.508 5.598 5.845 1.00 0.17 C ATOM 804 O ALA A 55 0.578 6.194 5.310 1.00 0.30 O ATOM 805 CB ALA A 55 0.695 4.033 7.610 1.00 0.20 C ATOM 0 H ALA A 55 2.905 3.077 7.195 1.00 0.13 H new ATOM 0 HA ALA A 55 0.746 3.645 5.497 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.264 4.551 7.582 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.534 2.984 7.860 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.334 4.492 8.365 1.00 0.20 H new ATOM 811 N ALA A 56 2.673 6.177 6.104 1.00 0.12 N ATOM 812 CA ALA A 56 2.919 7.581 5.792 1.00 0.13 C ATOM 813 C ALA A 56 3.157 7.801 4.298 1.00 0.14 C ATOM 814 O ALA A 56 3.037 8.921 3.799 1.00 0.27 O ATOM 815 CB ALA A 56 4.109 8.088 6.591 1.00 0.14 C ATOM 0 H ALA A 56 3.465 5.696 6.530 1.00 0.12 H new ATOM 0 HA ALA A 56 2.027 8.143 6.068 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.287 9.137 6.353 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.901 7.988 7.656 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.993 7.503 6.337 1.00 0.14 H new ATOM 821 N TYR A 57 3.468 6.727 3.585 1.00 0.10 N ATOM 822 CA TYR A 57 3.833 6.827 2.169 1.00 0.11 C ATOM 823 C TYR A 57 2.615 6.734 1.267 1.00 0.11 C ATOM 824 O TYR A 57 2.667 7.121 0.097 1.00 0.16 O ATOM 825 CB TYR A 57 4.850 5.747 1.777 1.00 0.12 C ATOM 826 CG TYR A 57 6.277 6.111 2.123 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.574 6.774 3.305 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.327 5.791 1.272 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.872 7.108 3.629 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.628 6.119 1.588 1.00 0.26 C ATOM 831 CZ TYR A 57 8.900 6.776 2.750 1.00 0.31 C ATOM 832 OH TYR A 57 10.194 7.111 3.083 1.00 0.39 O ATOM 0 H TYR A 57 3.476 5.778 3.958 1.00 0.10 H new ATOM 0 HA TYR A 57 4.290 7.807 2.032 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.589 4.814 2.277 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.779 5.564 0.705 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.774 7.033 3.983 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.120 5.276 0.346 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.089 7.621 4.554 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.431 5.855 0.915 1.00 0.26 H new ATOM 0 HH TYR A 57 10.802 6.814 2.374 1.00 0.39 H new ATOM 841 N VAL A 58 1.527 6.221 1.805 1.00 0.10 N ATOM 842 CA VAL A 58 0.307 6.081 1.040 1.00 0.09 C ATOM 843 C VAL A 58 -0.781 6.991 1.591 1.00 0.12 C ATOM 844 O VAL A 58 -0.766 7.355 2.769 1.00 0.18 O ATOM 845 CB VAL A 58 -0.174 4.614 1.021 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.866 3.733 0.342 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.450 4.114 2.433 1.00 0.18 C ATOM 0 H VAL A 58 1.464 5.894 2.769 1.00 0.10 H new ATOM 0 HA VAL A 58 0.521 6.379 0.014 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.105 4.564 0.456 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.518 2.700 0.333 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.018 4.073 -0.682 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.807 3.794 0.888 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.787 3.078 2.393 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.463 4.175 3.026 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.223 4.730 2.892 1.00 0.18 H new ATOM 857 N LYS A 59 -1.702 7.383 0.732 1.00 0.10 N ATOM 858 CA LYS A 59 -2.773 8.285 1.116 1.00 0.14 C ATOM 859 C LYS A 59 -4.126 7.604 0.971 1.00 0.13 C ATOM 860 O LYS A 59 -4.329 6.796 0.066 1.00 0.13 O ATOM 861 CB LYS A 59 -2.730 9.535 0.237 1.00 0.20 C ATOM 862 CG LYS A 59 -3.780 10.573 0.589 1.00 0.26 C ATOM 863 CD LYS A 59 -3.773 11.731 -0.394 1.00 0.72 C ATOM 864 CE LYS A 59 -4.802 12.782 -0.018 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.496 13.420 1.290 1.00 1.40 N ATOM 0 H LYS A 59 -1.730 7.089 -0.244 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.635 8.566 2.160 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.743 9.990 0.318 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.861 9.239 -0.804 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.765 10.107 0.596 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.598 10.949 1.596 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.781 12.183 -0.419 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.980 11.360 -1.398 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.839 13.546 -0.794 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.790 12.323 0.025 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.071 14.280 1.400 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.715 12.756 2.060 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.487 13.671 1.326 1.00 1.40 H new ATOM 875 N LYS A 60 -5.045 7.934 1.865 1.00 0.19 N ATOM 876 CA LYS A 60 -6.406 7.426 1.774 1.00 0.26 C ATOM 877 C LYS A 60 -7.131 8.085 0.612 1.00 0.30 C ATOM 878 O LYS A 60 -7.266 9.306 0.572 1.00 0.43 O ATOM 879 CB LYS A 60 -7.194 7.695 3.065 1.00 0.37 C ATOM 880 CG LYS A 60 -6.752 6.881 4.274 1.00 0.58 C ATOM 881 CD LYS A 60 -7.126 5.405 4.148 1.00 0.38 C ATOM 882 CE LYS A 60 -8.595 5.195 3.762 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.525 5.655 4.828 1.00 1.32 N ATOM 0 H LYS A 60 -4.875 8.550 2.660 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.344 6.349 1.618 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.110 8.754 3.309 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.249 7.494 2.877 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.672 6.971 4.395 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.209 7.294 5.174 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.488 4.936 3.399 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.929 4.903 5.095 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.807 5.734 2.839 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.769 4.138 3.561 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.507 5.494 4.525 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.341 5.123 5.703 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.378 6.670 5.003 1.00 1.32 H new ATOM 893 N LEU A 61 -7.584 7.278 -0.332 1.00 0.26 N ATOM 894 CA LEU A 61 -8.406 7.774 -1.431 1.00 0.31 C ATOM 895 C LEU A 61 -9.871 7.795 -1.019 1.00 0.43 C ATOM 896 O LEU A 61 -10.763 8.089 -1.814 1.00 0.60 O ATOM 897 CB LEU A 61 -8.216 6.896 -2.661 1.00 0.29 C ATOM 898 CG LEU A 61 -6.870 7.047 -3.383 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.640 5.851 -4.285 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.840 8.332 -4.205 1.00 0.35 C ATOM 0 H LEU A 61 -7.398 6.276 -0.363 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.097 8.790 -1.675 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.333 5.854 -2.363 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.015 7.117 -3.369 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.077 7.098 -2.637 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.684 5.960 -4.797 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.629 4.940 -3.686 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.441 5.791 -5.022 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.877 8.419 -4.708 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.637 8.307 -4.948 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -6.984 9.189 -3.547 1.00 0.35 H new ATOM 911 N ASP A 62 -10.092 7.483 0.241 1.00 0.49 N ATOM 912 CA ASP A 62 -11.416 7.490 0.825 1.00 0.64 C ATOM 913 C ASP A 62 -11.722 8.870 1.391 1.00 0.71 C ATOM 914 O ASP A 62 -12.580 9.569 0.817 1.00 1.41 O ATOM 915 CB ASP A 62 -11.508 6.416 1.911 1.00 0.72 C ATOM 916 CG ASP A 62 -12.707 6.596 2.822 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.848 6.388 2.371 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.508 6.944 4.005 1.00 1.11 O ATOM 919 OXT ASP A 62 -11.056 9.273 2.368 1.00 1.24 O ATOM 0 H ASP A 62 -9.354 7.216 0.892 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.156 7.264 0.058 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.561 5.434 1.440 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.598 6.434 2.510 1.00 0.72 H new